[2-(3,4-dimethylanilino)-2-oxoethyl] 2-tert-butyl-1,2,3,4-tetrahydroacridine-9-carboxylate

C28H32N2O3 — CID 23857968

IUPAC[2-(3,4-dimethylanilino)-2-oxoethyl] 2-tert-butyl-1,2,3,4-tetrahydroacridine-9-carboxylate
SMILESCc1ccc(NC(=O)COC(=O)c2c3c(nc4ccccc24)CCC(C(C)(C)C)C3)cc1C
InChIInChI=1S/C28H32N2O3/c1-17-10-12-20(14-18(17)2)29-25(31)16-33-27(32)26-21-8-6-7-9-23(21)30-24-13-11-19(15-22(24)26)28(3,4)5/h6-10,12,14,19H,11,13,15-16H2,1-5H3,(H,29,31)
InChIKeySCPMJJUVSDJATM-UHFFFAOYSA-N
MW444.58 g/mol
LogP5.80
Rot. Bonds4

About [2-(3,4-dimethylanilino)-2-oxoethyl] 2-tert-butyl-1,2,3,4-tetrahydroacridine-9-carboxylate

[2-(3,4-dimethylanilino)-2-oxoethyl] 2-tert-butyl-1,2,3,4-tetrahydroacridine-9-carboxylate (PubChem CID 23857968) has the molecular formula C28H32N2O3 and a molecular weight of 444.58 g/mol. Its IUPAC name is [2-(3,4-dimethylanilino)-2-oxoethyl] 2-tert-butyl-1,2,3,4-tetrahydroacridine-9-carboxylate.

Molecular Properties

Compound Name[2-(3,4-dimethylanilino)-2-oxoethyl] 2-tert-butyl-1,2,3,4-tetrahydroacridine-9-carboxylate
PubChem CID23857968
Molecular FormulaC28H32N2O3
Molecular Weight444.58 g/mol
Exact Mass444.24
IUPAC Name[2-(3,4-dimethylanilino)-2-oxoethyl] 2-tert-butyl-1,2,3,4-tetrahydroacridine-9-carboxylate
SMILESCc1ccc(NC(=O)COC(=O)c2c3c(nc4ccccc24)CCC(C(C)(C)C)C3)cc1C
InChIInChI=1S/C28H32N2O3/c1-17-10-12-20(14-18(17)2)29-25(31)16-33-27(32)26-21-8-6-7-9-23(21)30-24-13-11-19(15-22(24)26)28(3,4)5/h6-10,12,14,19H,11,13,15-16H2,1-5H3,(H,29,31)
InChIKeySCPMJJUVSDJATM-UHFFFAOYSA-N
XLogP5.80
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.58
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [2-(3,4-dimethylanilino)-2-oxoethyl] 2-tert-butyl-1,2,3,4-tetrahydroacridine-9-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

[2-(4-bromo-3-methylanilino)-2-oxoethyl] (2R)-2-tert-butyl-1,2,3,4-tetrahydroacridine-9-carboxylate
CID 32699231
[2-(4-carbamoylanilino)-2-oxoethyl] (2S)-2-tert-butyl-1,2,3,4-tetrahydroacridine-9-carboxylate
CID 41167109
[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 2-tert-butyl-1,2,3,4-tetrahydroacridine-9-carboxylate
CID 23881714
[2-(4-methyl-3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-tert-butyl-1,2,3,4-tetrahydroacridine-9-carboxylate
CID 3902301
[2-(2-iodoanilino)-2-oxoethyl] 2-tert-butyl-1,2,3,4-tetrahydroacridine-9-carboxylate
CID 23969723
[2-(2-bromo-4-methylanilino)-2-oxoethyl] (2S)-2-tert-butyl-1,2,3,4-tetrahydroacridine-9-carboxylate
CID 2409887
[2-(carbamoylamino)-2-oxoethyl] (2S)-2-tert-butyl-1,2,3,4-tetrahydroacridine-9-carboxylate
CID 2691062
[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] (2R)-2-tert-butyl-1,2,3,4-tetrahydroacridine-9-carboxylate
CID 7839961
[2-(cyclooctylamino)-2-oxoethyl] 2-tert-butyl-1,2,3,4-tetrahydroacridine-9-carboxylate
CID 3898235
[2-(2-methylpropylamino)-2-oxoethyl] (2R)-2-tert-butyl-1,2,3,4-tetrahydroacridine-9-carboxylate
CID 7839977
[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] (2S)-2-tert-butyl-1,2,3,4-tetrahydroacridine-9-carboxylate
CID 7839974
[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 2-tert-butyl-1,2,3,4-tetrahydroacridine-9-carboxylate
CID 3958326

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dimethylanilino)-2-oxoethyl] 2-tert-butyl-1,2,3,4-tetrahydroacridine-9-carboxylate?
The IUPAC name of [2-(3,4-dimethylanilino)-2-oxoethyl] 2-tert-butyl-1,2,3,4-tetrahydroacridine-9-carboxylate (CID 23857968) is [2-(3,4-dimethylanilino)-2-oxoethyl] 2-tert-butyl-1,2,3,4-tetrahydroacridine-9-carboxylate.
What is the SMILES notation for [2-(3,4-dimethylanilino)-2-oxoethyl] 2-tert-butyl-1,2,3,4-tetrahydroacridine-9-carboxylate?
The canonical SMILES for [2-(3,4-dimethylanilino)-2-oxoethyl] 2-tert-butyl-1,2,3,4-tetrahydroacridine-9-carboxylate is Cc1ccc(NC(=O)COC(=O)c2c3c(nc4ccccc24)CCC(C(C)(C)C)C3)cc1C.
What is the InChIKey of [2-(3,4-dimethylanilino)-2-oxoethyl] 2-tert-butyl-1,2,3,4-tetrahydroacridine-9-carboxylate?
The InChIKey is SCPMJJUVSDJATM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N2O3/c1-17-10-12-20(14-18(17)2)29-25(31)16-33-27(32)26-21-8-6-7-9-23(21)30-24-13-11-19(15-22(24)26)28(3,4)5/h6-10,12,14,19H,11,13,15-16H2,1-5H3,(H,29,31).
What are the key properties of [2-(3,4-dimethylanilino)-2-oxoethyl] 2-tert-butyl-1,2,3,4-tetrahydroacridine-9-carboxylate?
[2-(3,4-dimethylanilino)-2-oxoethyl] 2-tert-butyl-1,2,3,4-tetrahydroacridine-9-carboxylate has a molecular weight of 444.58 g/mol, XLogP of 5.80, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dimethylanilino)-2-oxoethyl] 2-tert-butyl-1,2,3,4-tetrahydroacridine-9-carboxylate is sourced from PubChem (CID 23857968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).